2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine

C12H19F3N2O — CID 79097281

IUPAC2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine
SMILESCC(C)C(N)c1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2O/c1-9(2)11(16)10-3-4-17(7-10)5-6-18-8-12(13,14)15/h3-4,7,9,11H,5-6,8,16H2,1-2H3
InChIKeyZMVFUJQCSZXRNW-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.72
Rot. Bonds6

About 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine

2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine (PubChem CID 79097281) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine
PubChem CID79097281
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine
SMILESCC(C)C(N)c1ccn(CCOCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2O/c1-9(2)11(16)10-3-4-17(7-10)5-6-18-8-12(13,14)15/h3-4,7,9,11H,5-6,8,16H2,1-2H3
InChIKeyZMVFUJQCSZXRNW-UHFFFAOYSA-N
XLogP2.72
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
The IUPAC name of 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine (CID 79097281) is 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
The canonical SMILES for 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine is CC(C)C(N)c1ccn(CCOCC(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
The InChIKey is ZMVFUJQCSZXRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-9(2)11(16)10-3-4-17(7-10)5-6-18-8-12(13,14)15/h3-4,7,9,11H,5-6,8,16H2,1-2H3.
What are the key properties of 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine has a molecular weight of 264.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79097281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).